Gaussian 09 GINC-KIMIK2021 CBGUSER 000101504 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.10049999999995 0 1 AuxInfo=1/0/N:12,13,11,7,8,9,10,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:23O1O1NN2NNC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s3s4;s5;s6;s3;s11;s5;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23498.inp" -scrdir="/scratch/" chk=000101504.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 11 12 12 12 13 13 13 9 10 7 11 14 8 11 9 12 16 10 13 17 8 9 10 15 18 19 20 21 22 23 1.2582 1.255 1.3665 1.3672 1.0113 1.3724 1.3146 1.4127 1.4453 1.0157 1.4099 1.4453 1.016 1.3751 1.4262 1.4324 1.0806 1.0925 1.0923 1.0927 1.0927 1.0924 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 7 11 8 9 9 12 10 10 13 3 3 8 4 4 7 1 1 5 2 2 6 3 3 4 5 5 5 18 18 19 6 6 6 21 21 22 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 14 14 11 12 16 16 13 17 17 8 9 9 7 10 10 5 7 7 6 8 8 4 15 15 18 19 20 19 20 20 21 22 23 22 23 23 107.4398 126.5153 126.0445 104.7526 124.5711 118.6117 116.7597 124.3578 118.2623 117.3705 104.8325 124.7076 130.4598 111.1695 122.1943 126.6362 120.3803 121.6009 118.0097 120.8292 121.3713 117.7904 111.8056 122.0984 126.096 110.6596 108.4649 108.2394 110.0887 109.6863 109.6661 108.2168 108.4138 110.7939 109.6056 109.7306 110.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 11 11 14 14 7 7 14 14 11 11 8 8 12 12 16 16 9 9 9 16 16 16 13 13 17 17 10 10 10 17 17 17 3 3 9 9 3 3 8 8 4 4 7 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 7 7 7 7 11 11 11 11 8 8 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 8 9 8 9 4 15 4 15 7 10 3 15 1 7 1 7 18 19 20 18 19 20 2 8 2 8 21 22 23 21 22 23 4 10 4 10 1 5 1 5 2 6 2 6 -0.0122 179.9918 179.7503 -0.2457 -0.0118 179.9445 -179.7757 0.1806 -0.0384 -179.9807 0.0303 -179.9238 -0.0032 -178.9235 177.1436 -1.7768 -25.1827 -146.0406 95.0376 157.6225 36.7646 -82.1571 0.0023 -178.9181 -178.8536 2.226 -97.2928 143.8991 23.0485 81.5724 -37.2357 -158.0863 0.0316 179.9707 -179.9728 -0.0337 151.0873 -30.0063 -28.9076 149.9988 151.0182 -30.0675 -28.9146 149.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 114 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4495 LenP2D= 15478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.26D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00597 0.00698 0.01036 0.01192 0.01595 0.01668 0.01715 0.01934 0.02199 0.02376 0.03966 0.04115 0.04390 0.04779 0.07445 0.07517 0.07707 0.07781 0.08710 0.14004 0.15227 0.15877 0.15940 0.16002 0.16010 0.16065 0.16068 0.16268 0.16771 0.21585 0.21733 0.23895 0.24113 0.25075 0.25421 0.26455 0.27177 0.28983 0.34299 0.34465 0.34514 0.34534 0.34558 0.34593 0.35915 0.37034 0.38370 0.39090 0.40363 0.41643 0.44416 0.44604 0.45062 0.45633 0.46917 0.47445 0.52442 0.52737 0.61090 0.79384 0.81598 0.90805 RFO step: Lambda=-4.39357400D-07. 1 2 3 0.00173089 0.00000322 0.00000000 0.00000330 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.42649 2.43090 2.63338 2.61268 1.93690 2.66340 2.54708 2.58159 2.76832 1.98160 2.58890 2.76428 1.94043 2.66482 2.82658 2.80206 2.05328 2.08201 2.08921 2.08997 2.08956 2.08916 2.08155 1.89784 2.10666 2.27868 1.84220 2.12353 2.04914 2.11052 2.14967 2.01471 2.11880 1.82710 2.03155 2.42453 1.92227 2.09799 2.26292 2.19332 2.06217 2.02770 2.15420 2.14522 1.98376 1.93537 2.15860 2.18922 1.89599 1.93168 1.93418 1.90582 1.90250 1.89332 1.93928 1.93823 1.88513 1.89766 1.90056 1.90233 -0.00089 3.14059 -3.13959 0.00189 0.00123 3.14124 3.13955 -0.00363 0.00043 -3.14029 -0.00101 -3.14099 -0.00079 3.14101 -3.13993 0.00187 -0.03057 -2.12279 2.05908 3.10848 1.01626 -1.08505 -0.00116 3.13951 3.14157 -0.00094 -2.06531 2.10324 0.01820 1.07507 -1.03956 -3.12461 0.00029 3.14091 -3.14115 -0.00053 -0.00272 3.13868 3.13871 -0.00308 -3.14081 0.00169 0.00184 -3.13884 0.00015 0.00015 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00005 0.00004 -0.00011 0.00010 0.00008 -0.00005 0.00010 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00011 0.00002 0.00004 0.00006 0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00007 -0.00010 0.00017 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00005 0.00002 0.00005 -0.00005 -0.00004 -0.00004 0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00005 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00004 0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00006 0.00008 0.00013 -0.00008 0.00004 -0.00001 -0.00012 0.00013 -0.00004 -0.00038 0.00031 -0.00003 -0.00006 0.00031 -0.00044 -0.00036 0.00002 -0.00003 0.00001 0.00003 0.00003 0.00003 -0.00003 0.00016 -0.00052 0.00038 0.00008 0.00027 0.00016 -0.00042 -0.00008 0.00025 -0.00018 -0.00022 -0.00020 0.00042 0.00001 -0.00002 0.00001 -0.00024 0.00035 -0.00011 -0.00007 0.00012 -0.00005 -0.00003 0.00007 -0.00004 0.00015 0.00003 0.00011 -0.00021 0.00009 -0.00017 0.00010 -0.00001 0.00017 -0.00012 0.00003 -0.00017 0.00084 0.00118 -0.00198 -0.00164 -0.00108 0.00054 0.00210 0.00373 -0.00029 -0.00057 0.00083 -0.00083 0.00119 0.00058 -0.00070 -0.00130 -0.00074 -0.00059 -0.00047 0.00121 0.00136 0.00149 0.00043 0.00070 -0.00017 0.00010 -0.00057 -0.00048 -0.00037 0.00007 0.00016 0.00027 -0.00034 -0.00003 -0.00081 -0.00049 0.00118 0.00174 0.00168 0.00224 -0.00018 -0.00045 -0.00052 -0.00079 0.00012 0.00011 0.00002 -0.00006 0.00003 -0.00006 0.00013 0.00001 0.00005 0.00002 -0.00006 0.00019 -0.00006 -0.00004 0.00009 0.00014 0.00000 0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00008 -0.00022 0.00014 0.00007 0.00006 -0.00007 0.00001 0.00002 -0.00015 0.00013 -0.00001 -0.00017 0.00018 -0.00002 0.00021 -0.00019 0.00013 -0.00016 0.00002 -0.00010 -0.00011 0.00021 -0.00012 0.00003 0.00009 0.00025 0.00009 0.00014 -0.00030 -0.00010 -0.00009 0.00009 -0.00011 0.00022 -0.00003 -0.00010 -0.00007 0.00010 -0.00019 0.00012 -0.00017 -0.00019 0.00001 -0.00021 -0.00001 -0.00013 0.00015 0.00019 -0.00001 -0.00010 0.00013 -0.00037 -0.00013 0.00236 0.00251 0.00248 0.00263 0.00278 0.00275 -0.00060 -0.00027 -0.00013 0.00021 0.00024 0.00029 0.00030 -0.00027 -0.00022 -0.00020 0.00002 -0.00030 0.00042 0.00010 0.00062 0.00040 0.00018 -0.00004 -0.00009 -0.00042 0.00025 -0.00008 0.00018 0.00019 0.00015 -0.00014 0.00007 -0.00008 0.00001 0.00014 0.00002 -0.00036 0.00024 0.00017 -0.00012 0.00027 -0.00035 -0.00022 0.00001 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00002 0.00024 -0.00074 0.00051 0.00015 0.00032 0.00009 -0.00041 -0.00006 0.00011 -0.00005 -0.00023 -0.00037 0.00060 -0.00001 0.00019 -0.00019 -0.00011 0.00019 -0.00009 -0.00017 0.00001 0.00016 -0.00015 0.00010 0.00005 0.00040 0.00012 0.00024 -0.00051 -0.00001 -0.00026 0.00019 -0.00012 0.00039 -0.00015 -0.00007 -0.00024 0.00094 0.00099 -0.00186 -0.00181 -0.00128 0.00055 0.00189 0.00372 -0.00042 -0.00042 0.00102 -0.00084 0.00109 0.00072 -0.00107 -0.00144 0.00161 0.00192 0.00201 0.00384 0.00415 0.00424 -0.00017 0.00044 -0.00029 0.00032 -0.00033 -0.00019 -0.00007 -0.00020 -0.00006 0.00006 -0.00033 -0.00033 -0.00039 -0.00039 0.00180 0.00214 0.00186 0.00221 -0.00027 -0.00087 -0.00027 -0.00087 2.42668 2.43109 2.63352 2.61254 1.93698 2.66332 2.54709 2.58173 2.76834 1.98124 2.58914 2.76445 1.94031 2.66508 2.82624 2.80184 2.05329 2.08200 2.08925 2.08998 2.08960 2.08917 2.08153 1.89808 2.10592 2.27918 1.84235 2.12385 2.04923 2.11010 2.14962 2.01482 2.11875 1.82687 2.03119 2.42513 1.92226 2.09819 2.26274 2.19321 2.06236 2.02761 2.15403 2.14523 1.98393 1.93522 2.15870 2.18927 1.89639 1.93180 1.93442 1.90531 1.90249 1.89306 1.93947 1.93811 1.88552 1.89752 1.90049 1.90208 0.00005 3.14157 -3.14144 0.00008 -0.00004 -3.14139 3.14144 0.00009 0.00002 -3.14071 0.00002 3.14136 0.00030 -3.14146 -3.14099 0.00044 -0.02896 -2.12088 2.06109 3.11233 1.02040 -1.08081 -0.00134 3.13995 3.14128 -0.00063 -2.06564 2.10305 0.01813 1.07487 -1.03962 -3.12454 -0.00004 3.14058 -3.14154 -0.00092 -0.00092 3.14082 3.14057 -0.00087 -3.14108 0.00082 0.00157 -3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000045 0.007958 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.008358e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 11 12 12 12 13 13 13 9 10 7 11 14 8 11 9 12 16 10 13 17 8 9 10 15 18 19 20 21 22 23 1.284 1.2864 1.3935 1.3826 1.025 1.4094 1.3479 1.3661 1.4649 1.0486 1.37 1.4628 1.0268 1.4102 1.4958 1.4828 1.0866 1.1018 1.1056 1.106 1.1057 1.1055 1.1015 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 7 11 8 9 9 12 10 10 13 3 3 8 4 4 7 1 1 5 2 2 6 3 3 4 5 5 5 18 18 19 6 6 6 21 21 22 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 14 14 11 12 16 16 13 17 17 8 9 9 7 10 10 5 7 7 6 8 8 4 15 15 18 19 20 19 20 20 21 22 23 22 23 23 108.7384 120.7028 130.5585 105.5504 121.6692 117.407 120.9236 123.1672 115.4345 121.3983 104.6851 116.3995 138.9155 110.1379 120.2062 129.6559 125.6679 118.1535 116.1785 123.4265 122.9122 113.6613 110.8883 123.6789 125.4328 108.6322 110.6773 110.8201 109.1956 109.0052 108.4795 111.1127 111.0524 108.0102 108.7282 108.8941 108.9954 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 11 11 14 14 7 7 14 14 11 11 8 8 12 12 16 16 9 9 9 16 16 16 13 13 17 17 10 10 10 17 17 17 3 3 9 9 3 3 8 8 4 4 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 7 7 7 7 11 11 11 11 8 8 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 8 9 8 9 4 15 4 15 7 10 3 15 1 7 1 7 18 19 20 18 19 20 2 8 2 8 21 22 23 21 22 23 4 10 4 10 1 5 1 5 2 6 2 -0.0511 179.9424 -179.885 0.1085 0.0707 -180.02 179.8827 -0.2079 0.0248 -179.9255 -0.0578 180.0348 -0.0452 -180.0333 -179.9045 0.1074 -1.7514 -121.6271 117.9768 178.103 58.2273 -62.1688 -0.0667 179.8806 179.9987 -0.0539 -118.3336 120.5069 1.0425 61.5971 -59.5623 -179.0268 0.0165 179.9607 -179.9746 -0.0304 -0.1558 179.8333 179.8346 -0.1763 -179.9553 0.097 0.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,13,11,7,8,9,10,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:23O1O1NN2NNC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s3s4;s5;s6;s3;s11;s5;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.713101 0.000000 3.566282 4.220937 0.000000 4.318408 3.551015 2.220955 0.000000 2.318800 4.263680 2.935138 4.635000 0.000000 4.290370 2.318716 4.545728 2.890487 5.804040 0.000000 2.344743 2.956780 1.366544 2.266623 2.433597 3.691467 0.000000 3.024520 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13254 0.85914 0.97669 0.86401 1.27205 1.07234 1.02815 0.42203 0.24249 0.34879 1.13250 0.85919 0.97256 0.86139 1.26925 1.08562 1.02931 0.42570 0.25675 0.35507 1.15915 0.83103 0.83921 0.69938 1.01824 1.00238 1.12103 0.16838 0.09490 0.44115 1.15974 0.83029 0.88760 0.74070 1.12990 0.93500 0.87658 0.24719 -0.03204 0.28853 1.15916 0.83121 0.82349 0.69441 0.97228 0.98726 1.14961 0.15322 0.18950 0.43678 1.15915 0.83122 0.82411 0.69550 0.96914 0.99401 1.14765 0.14247 0.16556 0.45142 1.17420 0.81389 0.76254 0.31179 0.94916 0.82739 0.87761 0.00542 -0.08937 0.21518 1.17422 0.81384 0.76613 0.38565 0.91839 0.88505 0.84828 0.06713 -0.05858 0.22919 1.17443 0.81400 0.78855 0.19809 0.85218 0.88949 0.78737 0.07740 0.08035 0.13682 1.17445 0.81395 0.79105 0.21072 0.85487 0.89017 0.77980 0.06330 0.08288 0.13722 1.17430 0.81419 0.77712 0.41336 0.81223 0.96273 0.83874 0.13091 0.13343 0.20723 1.17421 0.81444 0.73673 0.67816 0.85541 0.87999 0.97598 0.12419 0.13266 0.22682 1.17420 0.81444 0.73608 0.67701 0.87469 0.88438 0.95350 0.14726 0.15702 0.18834 0.49378 0.19067 0.51522 0.21850 0.50532 0.21506 0.49579 0.18585 0.50774 0.21897 0.51709 0.27203 0.51568 0.24058 0.51671 0.25083 0.51716 0.26919 0.50835 0.22046 -3.6741 -5.8188 0.5799 6.9060 -49.7942 -74.6928 -78.4130 8.8832 6.0374 -0.9173 17.8391 -7.0594 -10.7797 8.8832 6.0374 -0.9173 -16.4303 -49.2101 -0.6620 -20.3441 7.4265 3.2376 1.1369 -3.3159 4.1423 3.1216 -1981.9421 -905.9483 -134.0133 29.6758 39.9624 39.5253 -3.0665 -9.1605 -0.0507 -525.0769 -414.2814 -202.7631 -2.9231 6.3431 -4.8561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,13,11,7,8,9,10,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:23O1O1NN2NNC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s3s4;s5;s6;s3;s11;s5;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.676781 0.000000 2.723695 4.383808 0.000000 4.611296 3.692902 2.248794 0.000000 2.358115 2.747872 3.675512 4.504098 0.000000 6.006107 2.339492 4.546960 2.741940 4.708050 0.000000 2.387157 3.081676 1.393523 2.311599 2.430339 3.752010 0.000000 3.775312 2.434382 2.219636 1.409408 3.175482 2.388728 1.410159 0.000000 1.284046 3.394317 2.456166 3.802106 1.366119 4.805787 1.495762 2.721310 0.000000 4.724550 1.286376 3.679745 2.507578 3.340866 1.369985 2.618397 1.482785 3.487461 0.000000 4.092015 4.628848 1.382569 1.347858 4.685887 4.063296 2.256383 2.195838 3.644335 3.604210 0.000000 2.891119 3.884520 4.927070 5.960674 1.464933 6.045469 3.810019 4.640413 2.472590 4.699761 6.055465 0.000000 7.207536 2.882829 5.980617 4.193650 5.586534 1.462795 5.080327 3.783776 5.953367 2.491857 5.523240 6.766440 0.000000 2.374669 5.191389 1.024965 3.248423 3.973948 5.554633 2.109742 3.195994 2.622304 4.619344 2.192007 5.017627 6.976281 0.000000 4.866895 5.685726 2.181325 2.166890 5.722105 4.889559 3.296033 3.252786 4.604427 4.606607 1.086550 7.055169 6.322305 2.654528 0.000000 3.262535 1.730854 3.924400 4.190826 1.048619 3.854065 2.542204 2.784352 2.069952 2.524789 4.672484 2.196469 4.604047 4.453013 5.753293 0.000000 6.218558 3.217463 4.336672 2.223254 5.276045 1.026833 3.849848 2.444339 5.119614 2.034596 3.565220 6.686793 2.181568 5.361409 4.231478 4.543098 0.000000 2.420928 4.784143 4.898523 6.306204 2.095518 6.802071 4.023256 5.101316 2.537167 5.433572 6.163791 1.101750 7.655120 4.760776 7.078535 3.053896 7.337251 0.000000 3.666937 4.081802 5.597666 6.479135 2.124161 6.307831 4.439526 5.134781 3.209519 5.017398 6.665717 1.105564 6.890344 5.731974 7.679037 2.575146 7.017369 1.799195 0.000000 3.630947 4.117200 5.576324 6.477734 2.126245 6.334564 4.428983 5.138921 3.190637 5.040320 6.651779 1.105966 6.929224 5.701323 7.661124 2.598987 7.036789 1.797396 1.794589 0.000000 7.855915 3.628995 6.533007 4.660466 6.281742 2.127837 5.708189 4.398274 6.620391 3.212034 5.984908 7.450988 1.105748 7.532245 6.711027 5.313424 2.590985 8.330932 7.456394 7.710259 0.000000 7.874859 3.649638 6.539770 4.657530 6.304036 2.126931 5.720184 4.405413 6.638947 3.223351 5.984395 7.477003 1.105538 7.541036 6.706492 5.335501 2.579142 8.363591 7.692292 7.521770 1.797191 0.000000 7.036371 2.409924 6.230981 4.744996 5.147112 2.085538 5.141218 4.017980 5.753789 2.554871 6.007959 6.168283 1.101510 7.173452 6.911658 4.110287 3.028090 7.137802 6.208603 6.249583 1.795779 1.796742 0.000000 1.0906533 0.6155272 0.3954697 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4503 LenP2D= 15467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -641.084928238716 -639.680061893986 1.404866344731 -640.784040524489 -1.103978630503 -641.374620000718 -0.590579476229 -641.383007480251 -0.008387479533 -641.396238186554 -0.013230706304 -641.398728500611 -0.002490314057 -641.399136606188 -0.000408105577 -641.399196382596 -0.000059776408 -641.399211335705 -0.000014953109 -641.399212735566 -0.000001399860 -641.399203220647 0.000009514918 -641.399203323146 -0.000000102498 -641.399203325810 -0.000000002664 -641.399203386538 -0.000000060728 -641.399203400833 -0.000000014295 -641.399203401675 -0.000000000842 -641.399203401716 -0.000000000041 -641.399203401727 -0.000000000010 -641.399203401726 0.000000000000 -641.399203402 20 6.393863172698e+02 -3.092383214072e+03 1.015407951352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44551197e+00 -2.28927838e+00 2.28136708e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002615179 0.011027841 0.009512809 -0.001961538 0.019712593 -0.012579943 -0.016716455 -0.019520973 -0.001182420 0.028213351 -0.007174296 -0.000401014 0.021033695 -0.021168235 0.008442039 -0.027204020 -0.015717319 0.002555172 -0.004789621 -0.000373738 -0.005389427 0.012851654 0.001117412 0.006084729 -0.035889992 0.036244629 0.001245381 0.043309585 0.029510784 0.001980227 -0.009982747 -0.040171148 0.001239906 0.001026826 0.000957894 -0.002237116 -0.001105421 -0.002152508 -0.003094632 -0.005688727 -0.002799526 0.003186797 0.001100351 -0.005328549 0.000150669 -0.000530110 -0.003505000 -0.006115887 -0.001848921 -0.007140087 -0.000051147 0.002771913 0.003555376 0.003059147 -0.008760888 0.000144652 0.001959243 -0.005061467 0.009847238 -0.005567774 0.009401616 0.006041457 -0.007067638 0.006192891 0.002787010 0.005475291 -0.003746796 0.004104490 -0.001204411 0.043309585 0.013358386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -641.459119895039 -641.459192504474 -0.000072609435 -641.459181218553 0.000011285921 -641.459179759905 0.000001458648 -641.459181617411 -0.000001857505 -641.459181650631 -0.000000033220 -641.459181685176 -0.000000034545 -641.459181689033 -0.000000003857 -641.459181689447 -0.000000000413 -641.459181689469 -0.000000000023 -641.459181689492 -0.000000000023 -641.459181689 11 6.385745665668e+02 -3.076591147460e+03 1.007737621436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747204 -18.729675 -14.074488 -14.034015 -14.016071 -14.014136 -10.016612 -10.005390 -9.980851 -9.967114 -9.952385 -9.932551 -9.918479 -0.968215 -0.952970 -0.935825 -0.855142 -0.835130 -0.822045 -0.721204 -0.668878 -0.642365 -0.588301 -0.579568 -0.554140 -0.532252 -0.510257 -0.465075 -0.461789 -0.425792 -0.424276 -0.413060 -0.405535 -0.396275 -0.390691 -0.371773 -0.353624 -0.352146 -0.350752 -0.334761 -0.329342 -0.271098 -0.256664 -0.230652 -0.227281 -0.225550 -0.207577 -0.206065 -0.083223 -0.043541 0.008421 0.059380 0.075009 0.081936 0.089672 0.094531 0.109335 0.112488 0.122882 0.133977 0.141971 0.156655 0.160148 0.170223 0.178927 0.181309 0.191615 0.205956 0.226001 0.231621 0.238963 0.241539 0.249456 0.258861 0.259555 0.264214 0.273270 0.304223 0.306722 0.311787 0.326791 0.352309 0.357303 0.363850 0.377621 0.396767 0.400980 0.425100 0.431814 0.442766 0.459187 0.474630 0.484306 0.492834 0.513026 0.520315 0.539240 0.566096 0.586473 0.588414 0.592625 0.618886 0.623408 0.643180 0.705567 0.711850 0.750325 0.766968 0.810896 0.819411 0.822057 0.857605 0.866592 0.895261 0.911443 0.924036 0.940350 0.985206 1.003629 1.021016 1.052713 1.055633 1.071925 1.094208 1.101008 1.128527 1.141772 1.163190 1.197927 1.227124 1.263978 1.372456 1.389541 1.433400 1.509626 1.696568 1.712283 22.292875 22.450021 22.535518 22.556380 22.564630 22.600903 22.701073 31.434943 31.477040 31.504611 31.543493 41.552656 41.566200 29.117904 29.118340 22.043734 22.045672 22.046784 22.045181 15.956932 15.956976 15.955485 15.953813 15.952708 15.957971 15.957892 1.909202 2.386880 2.383538 2.128559 2.101694 2.173735 1.773675 1.588979 1.595946 1.713301 1.729446 1.582925 1.485237 1.611877 1.549751 1.609238 1.597705 1.137749 1.725631 1.115516 1.667068 1.105097 1.911313 1.794153 1.330067 1.387023 1.387025 1.821574 1.739207 1.939327 1.643522 2.408256 1.844273 1.947312 2.352092 1.982684 1.929217 2.185772 1.429440 1.388831 2.273523 1.537551 1.492179 1.404756 1.306247 1.790653 1.511492 1.044165 1.286434 1.064624 0.964788 1.325762 1.041100 1.639120 1.671480 1.352048 1.389031 1.349164 2.393119 2.028415 1.756359 1.292039 1.982018 1.253900 1.263961 1.816065 2.240471 2.394450 1.383678 2.666914 1.445737 2.563877 2.238776 2.668046 2.875926 2.563806 1.456862 1.728378 3.043554 1.938101 2.156114 2.892781 2.661149 2.959052 2.128635 1.949628 2.398915 2.381107 2.176892 2.245089 2.268935 2.827646 2.580546 2.351797 2.672704 2.833862 2.660577 2.646308 2.673094 2.817385 2.910098 2.766174 2.943511 2.744999 2.768805 2.762768 2.674137 2.948510 2.547949 2.535633 2.732949 2.786554 2.750937 2.878483 2.559750 2.849733 2.880428 2.969410 3.563143 3.856996 3.848380 4.130887 5.167194 5.159709 57.417969 57.399711 57.394406 57.392133 57.403526 57.388749 57.393519 80.072950 80.073288 80.073574 80.070312 105.844438 105.843888 6.385745665668D+02 PT2636.200S 2017-07-27T22:06:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N C C C C C C C H H H H H H H H H H -0.218243 -0.247346 -0.374860 -0.063484 -0.396916 -0.380231 0.152198 -0.029295 0.201314 0.201604 -0.264244 -0.598576 -0.606919 0.315550 0.266282 0.279625 0.318362 0.273281 0.210875 0.243743 0.232451 0.213640 0.271189 0.00000 -14.01414 -10.01661 -10.00539 -9.98085 -9.96711 -9.95239 -9.93255 -9.91848 -0.96821 -0.95297 -0.93582 -0.85514 -0.83513 -0.82204 -0.72120 -0.66888 -0.64237 -0.58830 -0.57957 -0.55414 -0.53225 -0.51026 -0.46508 -0.46179 -0.42579 -0.42428 -0.41306 -0.40553 -0.39628 -0.39069 -0.37177 -0.35362 -0.35215 -0.35075 -0.33476 -0.32934 -0.27110 -0.25666 -0.23065 -0.22728 -0.22555 -0.20758 -0.20607 -0.08322 -0.04354 0.00842 0.05938 0.07501 0.08194 0.08967 0.09453 0.10933 0.11249 0.12288 0.13398 0.14197 0.15665 0.16015 0.17022 0.17893 0.18131 0.19162 0.20596 0.22600 0.23162 0.23896 0.24154 0.24946 0.25886 0.25955 0.26421 0.27327 0.30422 0.30672 0.31179 0.32679 0.35231 0.35730 0.36385 0.37762 0.39677 0.40098 0.42510 0.43181 0.44277 0.45919 0.47463 0.48431 0.49283 0.51303 0.52031 0.53924 0.56610 0.58647 0.58841 0.59262 0.61889 0.62341 0.64318 0.70557 0.71185 0.75033 0.76697 0.81090 0.81941 0.82206 0.85761 0.86659 0.89526 0.91144 0.92404 0.94035 0.98521 1.00363 1.02102 1.05271 1.05563 1.07192 1.09421 1.10101 1.12853 1.14177 1.16319 1.19793 1.22712 1.26398 1.37246 1.38954 1.43340 1.50963 1.69657 1.71228 22.29287 22.45002 22.53552 22.55638 22.56463 22.60090 22.70107 31.43494 31.47704 31.50461 31.54349 41.55266 41.56620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13251 0.85923 0.96818 0.86822 1.10380 1.20079 1.07210 0.29999 0.41234 0.40939 1.13246 0.85930 0.96106 0.87722 1.21760 1.08982 1.08682 0.40604 0.29760 0.41740 1.15921 0.83102 0.84050 0.72730 1.02093 1.00017 1.08925 0.14644 0.15772 0.40765 1.15980 0.83029 0.88482 0.77561 1.13080 0.89868 0.88086 0.30177 -0.00722 0.28128 1.15918 0.83112 0.82669 0.72315 1.01522 0.97321 1.11699 0.17318 0.11864 0.43588 1.15913 0.83121 0.82569 0.70226 0.96237 1.01080 1.14319 0.10437 0.18385 0.44203 1.17436 0.81392 0.76040 0.40535 0.94038 0.80453 0.83465 -0.05526 -0.03715 0.18868 1.17430 0.81394 0.75591 0.44239 0.88059 0.86852 0.85779 0.02502 -0.03318 0.22518 1.17448 0.81403 0.78609 0.22539 0.87284 0.86108 0.77517 0.09404 0.07919 0.16206 1.17450 0.81399 0.78981 0.21968 0.86080 0.87811 0.76050 0.02937 0.08767 0.15473 1.17437 0.81428 0.77745 0.42352 0.79479 0.95016 0.83642 0.10643 0.13688 0.20457 1.17423 0.81443 0.73230 0.69886 0.83930 0.90862 0.94687 0.13158 0.16748 0.20439 1.17422 0.81445 0.73176 0.69895 0.90048 0.85945 0.93638 0.16118 0.14419 0.19365 0.47369 0.17053 0.51081 0.21904 0.45700 0.15438 0.48010 0.16873 0.50468 0.22706 0.51051 0.25922 0.51038 0.25869 0.51040 0.25750 0.51046 0.25795 0.50412 0.22238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N C C C C C C C H H H H H H H H H H -0.326552 -0.345312 -0.380174 -0.136695 -0.373253 -0.364901 0.170133 -0.010459 0.155648 0.230837 -0.218864 -0.618056 -0.614723 0.355787 0.270151 0.388618 0.351172 0.268261 0.230263 0.230931 0.232099 0.231590 0.273498 0.00000 1.07813126e+00 -3.75624603e-01 4.15578603e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7403 -0.9547 0.1056 2.9038 -74.8468 -65.2485 -76.5688 -1.4817 0.3335 -3.7771 -2.6254 6.9728 -4.3474 -1.4817 0.3335 -3.7771 121.0729 -6.4663 -25.6274 -2.8625 55.7289 -26.1443 15.4988 10.4709 9.7424 2.8319 -2160.7802 -986.3209 -207.8537 -80.4758 99.8802 -8.5653 102.3541 79.3086 169.6839 -515.3133 -394.7055 -213.6000 49.3094 16.7423 -5.8248 0 -641.4591817 7.74E-9 7.427E-5 -1.9519402,5.1841272,-3.232187,-1.1016239,0.2479689,-2.8081647 C01 [X(C7H10N4O2)] 1.0781313 -0.3756246 0.0415579 @ -0.000132932 -0.000060205 0.000035945 -0.000055264 0.000138723 -0.000007004 0.000137656 -0.000104743 -0.000173458 -0.000060892 0.000012741 -0.000090790 0.000075196 -0.000005805 -0.000089971 0.000075870 -0.000087630 0.000067049 -0.000145376 0.000203706 0.000023176 0.000150173 -0.000020445 0.000043701 0.000150465 -0.000082647 0.000020099 -0.000062474 -0.000190434 0.000013514 -0.000004408 -0.000006780 0.000171367 0.000082632 -0.000007278 0.000056605 -0.000008752 0.000034545 -0.000036236 -0.000036931 0.000063132 0.000021514 0.000000151 -0.000011176 -0.000018995 -0.000106248 -0.000005415 0.000040260 -0.000012562 0.000037742 -0.000036478 -0.000027015 0.000035377 -0.000014576 -0.000040932 -0.000007641 -0.000003438 -0.000026991 0.000028175 -0.000031949 0.000031645 0.000005818 0.000007832 -0.000014014 0.000021435 0.000003785 0.000031003 0.000008807 -0.000001950 172.10049999999995 AuxInfo=1/0/N:12,13,11,7,8,9,10,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:23O1O1NN2NNC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s3s4;s5;s6;s3;s11;s5;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000101504 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.10049999999995 0 1 AuxInfo=1/0/N:12,13,11,7,8,9,10,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:23O1O1NN2NNC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s3s4;s5;s6;s3;s11;s5;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24524.inp" -scrdir="/scratch/" chk=000101504-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000069 0.066252 0.015909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.144695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.8198031111 150 352 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,13,11,7,8,9,10,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:23O1O1NN2NNC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s3s4;s5;s6;s3;s11;s5;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.676781 0.000000 2.723694 4.383808 0.000000 4.611295 3.692901 2.248794 0.000000 2.358115 2.747872 3.675512 4.504097 0.000000 6.006107 2.339491 4.546959 2.741939 4.708049 0.000000 2.387158 3.081676 1.393523 2.311598 2.430339 3.752010 0.000000 3.775312 2.434382 2.219635 1.409408 3.175482 2.388728 1.410159 0.000000 1.284046 3.394317 2.456166 3.802106 1.366119 4.805787 1.495762 2.721310 0.000000 4.724551 1.286375 3.679745 2.507578 3.340866 1.369985 2.618397 1.482785 3.487462 0.000000 4.092016 4.628848 1.382570 1.347858 4.685887 4.063296 2.256383 2.195838 3.644335 3.604210 0.000000 2.891119 3.884520 4.927070 5.960673 1.464933 6.045468 3.810019 4.640413 2.472590 4.699761 6.055466 0.000000 7.207536 2.882829 5.980617 4.193649 5.586534 1.462795 5.080326 3.783776 5.953367 2.491856 5.523239 6.766440 0.000000 2.374670 5.191389 1.024965 3.248422 3.973948 5.554633 2.109742 3.195994 2.622304 4.619344 2.192008 5.017628 6.976281 0.000000 4.866895 5.685726 2.181325 2.166891 5.722105 4.889559 3.296033 3.252787 4.604427 4.606607 1.086551 7.055169 6.322306 2.654528 0.000000 3.262535 1.730855 3.924399 4.190825 1.048618 3.854065 2.542204 2.784352 2.069952 2.524789 4.672484 2.196469 4.604048 4.453013 5.753293 0.000000 6.218559 3.217463 4.336672 2.223254 5.276045 1.026833 3.849848 2.444340 5.119614 2.034596 3.565220 6.686793 2.181568 5.361409 4.231478 4.543098 0.000000 2.420928 4.784143 4.898523 6.306204 2.095519 6.802071 4.023256 5.101316 2.537167 5.433572 6.163792 1.101750 7.655120 4.760777 7.078536 3.053896 7.337252 0.000000 3.666937 4.081803 5.597665 6.479135 2.124161 6.307831 4.439526 5.134781 3.209519 5.017399 6.665718 1.105563 6.890344 5.731974 7.679037 2.575146 7.017370 1.799194 0.000000 3.630947 4.117200 5.576323 6.477733 2.126244 6.334564 4.428982 5.138920 3.190637 5.040320 6.651779 1.105966 6.929225 5.701323 7.661124 2.598986 7.036790 1.797395 1.794588 0.000000 7.855915 3.628995 6.533007 4.660466 6.281741 2.127837 5.708188 4.398274 6.620391 3.212033 5.984907 7.450988 1.105747 7.532244 6.711027 5.313425 2.590985 8.330932 7.456395 7.710260 0.000000 7.874859 3.649637 6.539770 4.657530 6.304035 2.126931 5.720183 4.405413 6.638947 3.223350 5.984395 7.477002 1.105538 7.541036 6.706492 5.335501 2.579143 8.363591 7.692292 7.521770 1.797190 0.000000 7.036371 2.409924 6.230981 4.744996 5.147112 2.085538 5.141218 4.017980 5.753790 2.554871 6.007960 6.168283 1.101510 7.173452 6.911659 4.110288 3.028091 7.137802 6.208604 6.249583 1.795779 1.796741 0.000000 C7H10N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:12,13,11,7,8,9,10,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:23O1O1NN2NNC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s3s4;s5;s6;s3;s11;s5;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0906535 0.6155272 0.3954697 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4503 LenP2D= 15467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -641.213612756723 -641.006122099816 0.207490656907 -641.359622803350 -0.353500703533 -641.379491833554 -0.019869030205 -641.448040903080 -0.068549069525 -641.457420104117 -0.009379201038 -641.459002647596 -0.001582543479 -641.459147468605 -0.000144821009 -641.459206531406 -0.000059062801 -641.459209207173 -0.000002675768 -641.459193112917 0.000016094256 -641.459193164057 -0.000000051140 -641.459193312811 -0.000000148754 -641.459193352028 -0.000000039216 -641.459193389467 -0.000000037439 -641.459193390214 -0.000000000747 -641.459193390256 -0.000000000042 -641.459193390284 -0.000000000028 -641.459193390290 -0.000000000006 -641.459193390 19 6.385744644445e+02 -3.076590919220e+03 1.007737458274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861807. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 3.06D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.60D+02 2.73D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 5.11D-01 8.08D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 3.05D-04 1.99D-03. 52 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 6.24D-08 3.87D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 4.27D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 4.28D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.959 -1.702 134.500 0.086 -0.080 55.422 282.509 1.390 262.150 0.028 -0.334 83.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT867S 2017-07-27T22:10:47.000+02:00 -18.74720 -18.72968 -14.07449 -14.03402 -14.01608 -14.01415 -10.01661 -10.00540 -9.98086 -9.96711 -9.95239 -9.93255 -9.91848 -0.96822 -0.95297 -0.93583 -0.85514 -0.83513 -0.82205 -0.72120 -0.66888 -0.64237 -0.58830 -0.57957 -0.55414 -0.53225 -0.51026 -0.46508 -0.46179 -0.42579 -0.42428 -0.41306 -0.40554 -0.39628 -0.39069 -0.37177 -0.35362 -0.35215 -0.35075 -0.33476 -0.32934 -0.27110 -0.25667 -0.23065 -0.22728 -0.22555 -0.20758 -0.20607 -0.08322 -0.04354 0.00842 0.05937 0.07500 0.08193 0.08967 0.09453 0.10932 0.11247 0.12288 0.13397 0.14195 0.15665 0.16015 0.17017 0.17892 0.18128 0.19161 0.20596 0.22596 0.23152 0.23893 0.24153 0.24944 0.25880 0.25948 0.26421 0.27323 0.30422 0.30669 0.31179 0.32678 0.35230 0.35729 0.36383 0.37762 0.39677 0.40099 0.42507 0.43179 0.44278 0.45921 0.47460 0.48430 0.49279 0.51303 0.52028 0.53926 0.56612 0.58647 0.58841 0.59265 0.61889 0.62341 0.64317 0.70558 0.71187 0.75033 0.76694 0.81086 0.81940 0.82204 0.85759 0.86660 0.89527 0.91144 0.92402 0.94035 0.98522 1.00363 1.02100 1.05274 1.05562 1.07192 1.09422 1.10095 1.12854 1.14177 1.16317 1.19789 1.22709 1.26394 1.37243 1.38951 1.43340 1.50962 1.69658 1.71229 22.29288 22.45001 22.53552 22.55638 22.56463 22.60090 22.70107 31.43494 31.47703 31.50460 31.54348 41.55266 41.56620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N C C C C C C C H H H H H H H H H H -0.326544 -0.345355 -0.380107 -0.136616 -0.373267 -0.364834 0.170024 -0.010569 0.155714 0.230886 -0.218936 -0.618079 -0.614788 0.355766 0.270178 0.388630 0.351172 0.268285 0.230271 0.230938 0.232112 0.231595 0.273524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C C C C C -0.326544 -0.345355 -0.024341 -0.136616 0.015363 -0.013662 0.170024 -0.010569 0.155714 0.230886 0.051242 0.111415 0.122444 0.00000 -1.03131105e+00 4.91753492e-01 -8.77408831e-04 1.49959139e+02 -1.70171977e+00 1.34499644e+02 8.58708976e-02 -8.00458002e-02 5.54221517e+01 -3.7235 -0.0008 -0.0006 0.0008 2.8545 7.7045 63.6872 73.2609 87.1787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.6635 73.2593 87.1749 100.9291 133.9533 134.6895 160.9774 180.5737 225.7287 275.9188 294.1580 322.0599 356.7266 363.4476 472.9398 575.8390 602.4450 641.4203 718.8323 749.4023 764.1512 771.7616 799.9914 803.8568 822.3485 927.5822 945.9448 967.8442 1026.7847 1073.1962 1118.0529 1121.3883 1125.2714 1147.8772 1152.9946 1187.9161 1208.0194 1272.7396 1311.1426 1343.3111 1386.3596 1416.0592 1420.5476 1447.3004 1467.1099 1471.3897 1483.4475 1484.3158 1520.3384 1562.7015 1581.4832 1598.6697 1630.1793 2979.1716 2981.2632 3057.8051 3059.6393 3079.9169 3110.1723 3112.2774 3248.8201 3480.7579 3523.8209 2.5406 1.2985 3.2299 1.1808 3.5576 3.7108 5.6825 4.1246 5.6709 5.3289 4.9015 6.1391 5.5993 5.1009 7.4779 7.2960 6.5762 4.9450 5.6009 1.2091 4.3402 4.3530 1.2899 3.8833 1.4516 7.5603 1.0570 4.5445 4.8581 1.7341 1.3124 1.3000 2.6060 1.6819 1.8696 2.5321 2.5956 3.4997 2.9225 3.7096 4.7012 1.1984 1.2215 2.9530 1.2168 1.0649 1.0454 1.0449 2.3486 2.7002 4.9761 5.9341 1.9852 1.0349 1.0350 1.1014 1.1019 1.0935 1.0976 1.0987 1.0994 1.0779 1.0819 0.0061 0.0041 0.0145 0.0071 0.0376 0.0397 0.0868 0.0792 0.1702 0.2390 0.2499 0.3752 0.4198 0.3970 0.9855 1.4254 1.4062 1.1987 1.7051 0.4001 1.4932 1.5276 0.4864 1.4785 0.5784 3.8326 0.5573 2.5081 3.0177 1.1768 0.9666 0.9632 1.9442 1.3057 1.4643 2.1052 2.2317 3.3401 2.9601 3.9440 5.3236 1.4158 1.4523 3.6444 1.5431 1.3583 1.3554 1.3564 3.1985 3.8850 7.3328 8.9356 3.1083 5.4117 5.4199 6.0677 6.0777 6.1114 6.2555 6.2701 6.8371 7.6946 7.9152 1.0225 0.1511 7.4692 2.9140 6.2231 7.2014 1.0926 12.8642 4.2228 1.6224 20.3674 19.8832 1.0217 28.2340 6.5519 5.4650 2.8154 18.8525 0.3715 111.8527 2.3011 0.9587 126.7800 1.3246 6.7071 12.8847 128.4862 23.1573 6.6199 35.0345 0.9135 0.1251 36.5643 33.4528 59.7481 26.7322 3.5317 0.8337 14.5835 94.2611 12.2542 24.7455 41.9602 20.4172 103.7523 16.3101 19.8887 12.4306 64.3554 472.3443 152.4849 198.6680 2.0401 86.9108 72.5813 31.2908 35.2570 573.7127 6.6919 3.1539 1.4195 60.3937 115.1959 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.13 0.01 0.01 0.49 0.31 0.26 -0.21 -0.32 -0.27 -0.18 -0.13 0.04 0.26 0.12 -0.04 0.27 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.05 0.01 0.01 0.56 0.33 0.35 -0.29 -0.34 -0.37 -0.25 0.06 -0.02 -0.10 -0.06 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.09 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